3-(Benzo[d]thiazol-2-yl)-2-(N-2-dimethylaminoethyl)aminoquinoxaline

ID: ALA4522300

PubChem CID: 155543032

Max Phase: Preclinical

Molecular Formula: C19H19N5S

Molecular Weight: 349.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCNc1nc2ccccc2nc1-c1nc2ccccc2s1

Standard InChI:  InChI=1S/C19H19N5S/c1-24(2)12-11-20-18-17(21-13-7-3-4-8-14(13)22-18)19-23-15-9-5-6-10-16(15)25-19/h3-10H,11-12H2,1-2H3,(H,20,22)

Standard InChI Key:  NQQCPYPGVFAEMZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.8323  -16.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311  -17.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392  -17.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374  -16.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460  -16.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468  -17.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553  -17.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636  -17.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588  -16.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497  -16.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640  -16.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729  -17.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790  -17.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099  -16.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419  -15.2865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401  -15.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504  -15.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626  -15.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656  -15.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504  -14.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394  -14.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883  -17.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944  -17.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037  -17.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912  -16.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 11 14  2  0
 14 17  1  0
 16 15  1  0
 15 11  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522300

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.46

Molecular Weight (Monoisotopic): 349.1361

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 53.94

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 3.94

CX LogD: 2.64

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.56

References

1. Liu QQ, Lu K, Zhu HM, Kong SL, Yuan JM, Zhang GH, Chen NY, Gu CX, Pan CX, Mo DL, Su GF..  (2019)  Identification of 3-(benzazol-2-yl)quinoxaline derivatives as potent anticancer compounds: Privileged structure-based design, synthesis, and bioactive evaluation in vitro and in vivo.,  165  [PMID:30685528] [10.1016/j.ejmech.2019.01.004]

Source

Source(1):

• Scientific Literature